MMsINC Database Search


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MMsINC code: MMs00512301

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccc(cc1)C(OC)=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C24H22N2O3/c1-15-12-16(2)14-19(13-15)26-22(17-8-10-18(11-9-17)24(28)29-3)25-21-7-5-4-6-20(21)23(26)27/h4-14,22,25H,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.457 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.17238	SlogP: 4.95664	Reactive groups: 0

Topological Properties
Globularity: 0.21743	Sterimol/B1: 2.3305	Sterimol/B2: 5.59255	Sterimol/B3: 6.47728
Sterimol/B4: 8.13386	Sterimol/L: 15.451

Surface and Volume Properties
Accessible surface: 662.111	Positive charged surface: 415.314	Negative charged surface: 246.797	Volume: 377.125
Hydrophobic surface: 574.989	Hydrophilic surface: 87.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.