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MMsINC code: MMs01803911

Type: Neutral
Formula: C₁₆H₂₂N₅+

SMILES:

[NH+](CCCNc1ncnc2c1[nH]c1c2cc(cc1)C)(C)C

InChI:

InChI=1/C16H21N5/c1-11-5-6-13-12(9-11)14-15(20-13)16(19-10-18-14)17-7-4-8-21(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3466 kcal/mol

Physical Properties
Molecular Weight: 284.387 g/mol	logS: -3.05003	SlogP: 1.36602	Reactive groups: 0

Topological Properties
Globularity: 0.0159483	Sterimol/B1: 2.95763	Sterimol/B2: 3.27214	Sterimol/B3: 4.30004
Sterimol/B4: 5.82641	Sterimol/L: 18.9025

Surface and Volume Properties
Accessible surface: 572.926	Positive charged surface: 446.8	Negative charged surface: 120.244	Volume: 296.75
Hydrophobic surface: 411.089	Hydrophilic surface: 161.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01803912
IBS-ZINC02210563