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MMsINC code: MMs01825431

Type: Ionized
Formula: C₂₁H₃₀N₃O₂+

SMILES:

O(C)c1cc2c([nH]cc2C(=O)CN2CC[NH+](CC2)C2CCCCC2)cc1

InChI:

InChI=1/C21H29N3O2/c1-26-17-7-8-20-18(13-17)19(14-22-20)21(25)15-23-9-11-24(12-10-23)16-5-3-2-4-6-16/h7-8,13-14,16,22H,2-6,9-12,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4724 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -3.42144	SlogP: 1.8924	Reactive groups: 0

Topological Properties
Globularity: 0.0300561	Sterimol/B1: 2.49904	Sterimol/B2: 2.92493	Sterimol/B3: 3.79523
Sterimol/B4: 8.11599	Sterimol/L: 19.5195

Surface and Volume Properties
Accessible surface: 654.081	Positive charged surface: 510.447	Negative charged surface: 138.296	Volume: 368.25
Hydrophobic surface: 558.514	Hydrophilic surface: 95.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01825430
IBS-ZINC02292588