MMsINC Database Search


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MMsINC code: MMs00782612

Type: Neutral
Formula: C₂₃H₃₁N₃+2

SMILES:

[NH+](Cc1ccccc1)(CC)C1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H29N3/c1-2-26(17-19-8-4-3-5-9-19)21-12-14-25(15-13-21)18-20-16-24-23-11-7-6-10-22(20)23/h3-11,16,21,24H,2,12-15,17-18H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7232 kcal/mol

Physical Properties
Molecular Weight: 349.522 g/mol	logS: -4.04283	SlogP: 2.353	Reactive groups: 0

Topological Properties
Globularity: 0.0881578	Sterimol/B1: 2.22202	Sterimol/B2: 2.77664	Sterimol/B3: 4.92311
Sterimol/B4: 8.31656	Sterimol/L: 16.6757

Surface and Volume Properties
Accessible surface: 648.041	Positive charged surface: 444.376	Negative charged surface: 200.88	Volume: 383.5
Hydrophobic surface: 549.18	Hydrophilic surface: 98.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs00782613
CHEMBRIDGE-ZINC04745640