MMsINC Database Search


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MMsINC code: MMs01173938

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(N(Cc1n(ccc1)Cc1ccccc1)C(C)C)NCc1ccccc1

InChI:

InChI=1/C23H27N3O/c1-19(2)26(23(27)24-16-20-10-5-3-6-11-20)18-22-14-9-15-25(22)17-21-12-7-4-8-13-21/h3-15,19H,16-18H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1681 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -3.94661	SlogP: 5.4558	Reactive groups: 0

Topological Properties
Globularity: 0.0898878	Sterimol/B1: 2.85784	Sterimol/B2: 3.99739	Sterimol/B3: 5.13256
Sterimol/B4: 6.33801	Sterimol/L: 17.604

Surface and Volume Properties
Accessible surface: 638.302	Positive charged surface: 391.91	Negative charged surface: 246.392	Volume: 381.25
Hydrophobic surface: 547.719	Hydrophilic surface: 90.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.