MMsINC Database Search


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MMsINC code: MMs02961170

Type: Ionized
Formula: C₂₅H₃₃N₂+

SMILES:

[NH2+](CCc1c2c(n(c1C)-c1ccccc1)cccc2)C1CCC(CC1)CC

InChI:

InChI=1/C25H32N2/c1-3-20-13-15-21(16-14-20)26-18-17-23-19(2)27(22-9-5-4-6-10-22)25-12-8-7-11-24(23)25/h4-12,20-21,26H,3,13-18H2,1-2H3/p+1/t20-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.399 kcal/mol

Physical Properties
Molecular Weight: 361.553 g/mol	logS: -5.9852	SlogP: 5.01359	Reactive groups: 0

Topological Properties
Globularity: 0.0502139	Sterimol/B1: 2.67806	Sterimol/B2: 3.76902	Sterimol/B3: 4.72484
Sterimol/B4: 8.50015	Sterimol/L: 19.6296

Surface and Volume Properties
Accessible surface: 692.994	Positive charged surface: 477.303	Negative charged surface: 210.751	Volume: 402.875
Hydrophobic surface: 643.377	Hydrophilic surface: 49.617

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

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

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Parent related molecule:

MMs02961169
PUBCHEM-ZINC02928772