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PUBCHEM-ZINC02075213

MMsINC code: MMs02869844

Type: Ionized
Formula: C₂₈H₃₁N₂+

SMILES:

[NH2+](CCc1ccccc1)C1CCCc2c1n(c1c2cc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C28H30N2/c1-21-15-16-27-25(19-21)24-13-8-14-26(29-18-17-22-9-4-2-5-10-22)28(24)30(27)20-23-11-6-3-7-12-23/h2-7,9-12,15-16,19,26,29H,8,13-14,17-18,20H2,1H3/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6597 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.57 g/mol	logS: -6.09642	SlogP: 5.54336	Reactive groups: 0

Topological Properties
Globularity: 0.118174	Sterimol/B1: 2.7246	Sterimol/B2: 4.1216	Sterimol/B3: 5.688
Sterimol/B4: 6.47987	Sterimol/L: 19.494

Surface and Volume Properties
Accessible surface: 692.204	Positive charged surface: 443.944	Negative charged surface: 243.349	Volume: 430.875
Hydrophobic surface: 671.043	Hydrophilic surface: 21.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02869843
PUBCHEM-ZINC02075213