MMsINC Database Search


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MMsINC code: MMs01067604

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

O=C(CCC(=O)NC(Cc1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C25H25NO2/c1-19-12-14-22(15-13-19)24(27)16-17-25(28)26-23(21-10-6-3-7-11-21)18-20-8-4-2-5-9-20/h2-15,23H,16-18H2,1H3,(H,26,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.435 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -5.69739	SlogP: 5.15359	Reactive groups: 0

Topological Properties
Globularity: 0.0845889	Sterimol/B1: 2.91731	Sterimol/B2: 4.9028	Sterimol/B3: 6.95822
Sterimol/B4: 7.26618	Sterimol/L: 17.1145

Surface and Volume Properties
Accessible surface: 697.079	Positive charged surface: 401.032	Negative charged surface: 296.047	Volume: 387
Hydrophobic surface: 639.84	Hydrophilic surface: 57.239

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.