MMsINC Database Search


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MMsINC code: MMs02612387

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H27N3O2/c1-24(2,3)20-8-6-18(7-9-20)22(28)26-12-14-27(15-13-26)23(29)19-5-4-17-10-11-25-21(17)16-19/h4-11,16,25H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.856 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.71782	SlogP: 4.0636	Reactive groups: 0

Topological Properties
Globularity: 0.0702618	Sterimol/B1: 3.34087	Sterimol/B2: 3.8471	Sterimol/B3: 6.0664
Sterimol/B4: 6.87018	Sterimol/L: 16.6067

Surface and Volume Properties
Accessible surface: 669.917	Positive charged surface: 422.883	Negative charged surface: 241.56	Volume: 387.875
Hydrophobic surface: 501.389	Hydrophilic surface: 168.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.