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MMsINC code: MMs00397237

Type: Ionized
Formula: C₂₀H₃₀N₃O₂+

SMILES:

O=C(N1CCCCCC1)c1ccc(NC(=O)C[NH2+]C2CCCC2)cc1

InChI:

InChI=1/C20H29N3O2/c24-19(15-21-17-7-3-4-8-17)22-18-11-9-16(10-12-18)20(25)23-13-5-1-2-6-14-23/h9-12,17,21H,1-8,13-15H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3004 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.2815	SlogP: 2.1473	Reactive groups: 0

Topological Properties
Globularity: 0.0398068	Sterimol/B1: 2.46682	Sterimol/B2: 4.03353	Sterimol/B3: 4.28522
Sterimol/B4: 4.96809	Sterimol/L: 20.0605

Surface and Volume Properties
Accessible surface: 647.112	Positive charged surface: 484.04	Negative charged surface: 163.072	Volume: 359.625
Hydrophobic surface: 555.982	Hydrophilic surface: 91.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00397236
ASINEX-ZINC04894433