MMsINC Database Search


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MMsINC code: MMs00947252

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1

InChI:

InChI=1/C23H27N3O2/c1-5-26(6-2)22-14-16(4)20-15-18(10-13-21(20)25-22)24-23(27)17-8-11-19(12-9-17)28-7-3/h8-15H,5-7H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6376 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.68801	SlogP: 5.04042	Reactive groups: 0

Topological Properties
Globularity: 0.0170414	Sterimol/B1: 2.24792	Sterimol/B2: 2.82632	Sterimol/B3: 3.70362
Sterimol/B4: 6.62648	Sterimol/L: 21.2858

Surface and Volume Properties
Accessible surface: 698.431	Positive charged surface: 461.966	Negative charged surface: 231.287	Volume: 387.25
Hydrophobic surface: 558.706	Hydrophilic surface: 139.725

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.