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MMsINC code: MMs03020513

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1

InChI:

InChI=1/C23H27N3O2/c1-28-20-7-8-22-21(15-20)18(16-24-22)9-12-26-13-10-19(11-14-26)25-23(27)17-5-3-2-4-6-17/h2-8,15-16,19,24H,9-14H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8309 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -4.12654	SlogP: 2.19627	Reactive groups: 0

Topological Properties
Globularity: 0.0293755	Sterimol/B1: 2.56055	Sterimol/B2: 3.22594	Sterimol/B3: 3.78129
Sterimol/B4: 8.69894	Sterimol/L: 21.1036

Surface and Volume Properties
Accessible surface: 703.717	Positive charged surface: 493.086	Negative charged surface: 206.049	Volume: 391.125
Hydrophobic surface: 587.034	Hydrophilic surface: 116.683

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03020512
PUBCHEM-ZINC03607357