MMsINC Database Search


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MMsINC code: MMs02211191

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O=C1N(CCN(C(=O)C(C)C)c2ccccc2C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H24N2O3/c1-16(2)23(28)26(21-13-5-4-8-17(21)3)14-15-27-24(29)19-11-6-9-18-10-7-12-20(22(18)19)25(27)30/h4-13,16H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.859 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.27442	SlogP: 4.43342	Reactive groups: 0

Topological Properties
Globularity: 0.0834252	Sterimol/B1: 2.10034	Sterimol/B2: 4.66206	Sterimol/B3: 6.13228
Sterimol/B4: 6.3964	Sterimol/L: 16.5646

Surface and Volume Properties
Accessible surface: 653.155	Positive charged surface: 377.849	Negative charged surface: 264.205	Volume: 391
Hydrophobic surface: 543.924	Hydrophilic surface: 109.231

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

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Ions/Tautomers related molecules: no related molecules available.