MMsINC Database Search


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MMsINC code: MMs01158118

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC(=C2)C)c1Nc1c(cccc1C)C

InChI:

InChI=1/C24H25N3O2/c1-15-11-12-27-21(13-15)25-23(19-14-18(28-4)9-10-20(19)29-5)24(27)26-22-16(2)7-6-8-17(22)3/h6-14,26H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.555 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.69458	SlogP: 5.81534	Reactive groups: 0

Topological Properties
Globularity: 0.128065	Sterimol/B1: 2.81022	Sterimol/B2: 4.21959	Sterimol/B3: 4.55603
Sterimol/B4: 9.95689	Sterimol/L: 14.8067

Surface and Volume Properties
Accessible surface: 658.712	Positive charged surface: 454.615	Negative charged surface: 204.098	Volume: 386.625
Hydrophobic surface: 631.075	Hydrophilic surface: 27.637

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.