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MMsINC code: MMs01693517

Type: Ionized
Formula: C₁₇H₂₅N₄O+

SMILES:

O=C(NCC([NH+]1CCCCC1)(C)C)c1n[nH]c2c1cccc2

InChI:

InChI=1/C17H24N4O/c1-17(2,21-10-6-3-7-11-21)12-18-16(22)15-13-8-4-5-9-14(13)19-20-15/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,18,22)(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3124 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -3.24872	SlogP: 1.1401	Reactive groups: 0

Topological Properties
Globularity: 0.108552	Sterimol/B1: 2.7595	Sterimol/B2: 3.78022	Sterimol/B3: 3.88416
Sterimol/B4: 7.4059	Sterimol/L: 13.9877

Surface and Volume Properties
Accessible surface: 548.145	Positive charged surface: 385.551	Negative charged surface: 156.583	Volume: 309.125
Hydrophobic surface: 432.039	Hydrophilic surface: 116.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01693516
ENAMINE-ZINC06653195