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MMsINC code: MMs01072005

Type: Ionized
Formula: C₂₀H₃₀N₃O+

SMILES:

O=C(NCCC[NH+]1CCCCCC1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C20H29N3O/c1-15-16(2)22-19-9-8-17(14-18(15)19)20(24)21-10-7-13-23-11-5-3-4-6-12-23/h8-9,14,22H,3-7,10-13H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7105 kcal/mol

Physical Properties
Molecular Weight: 328.48 g/mol	logS: -3.32596	SlogP: 2.36354	Reactive groups: 0

Topological Properties
Globularity: 0.0630138	Sterimol/B1: 2.16445	Sterimol/B2: 3.61757	Sterimol/B3: 5.63276
Sterimol/B4: 6.61631	Sterimol/L: 19.637

Surface and Volume Properties
Accessible surface: 648.374	Positive charged surface: 480.046	Negative charged surface: 162.65	Volume: 352.375
Hydrophobic surface: 559.853	Hydrophilic surface: 88.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01072004
CHEMDIV-ZINC07007386