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COMGENEX-ZINC06832938

MMsINC code: MMs01212235

Type: Neutral
Formula: C₂₀H₃₀N₃O₃+

SMILES:

O1CC(N(C(=O)c2ccccc2)C12CCCCC2)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H29N3O3/c1-22(2)14-13-21-18(24)17-15-26-20(11-7-4-8-12-20)23(17)19(25)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3,(H,21,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8264 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.28967	SlogP: 0.4487	Reactive groups: 0

Topological Properties
Globularity: 0.138095	Sterimol/B1: 2.14817	Sterimol/B2: 3.64884	Sterimol/B3: 6.15758
Sterimol/B4: 7.62198	Sterimol/L: 16.1668

Surface and Volume Properties
Accessible surface: 621.403	Positive charged surface: 501.576	Negative charged surface: 119.827	Volume: 368.125
Hydrophobic surface: 519.566	Hydrophilic surface: 101.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01212236
COMGENEX-ZINC06832938