MMsINC Database Search


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MMsINC code: MMs02357634

Type: Neutral
Formula: C₂₄H₂₅NO

SMILES:

O=C(NC(C)c1ccc(cc1)-c1ccccc1)C(CC)c1ccccc1

InChI:

InChI=1/C24H25NO/c1-3-23(22-12-8-5-9-13-22)24(26)25-18(2)19-14-16-21(17-15-19)20-10-6-4-7-11-20/h4-18,23H,3H2,1-2H3,(H,25,26)/t18-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.961 kcal/mol

Physical Properties
Molecular Weight: 343.47 g/mol	logS: -6.83096	SlogP: 5.8201	Reactive groups: 0

Topological Properties
Globularity: 0.0628749	Sterimol/B1: 2.08083	Sterimol/B2: 3.60859	Sterimol/B3: 5.16889
Sterimol/B4: 7.16748	Sterimol/L: 20.0921

Surface and Volume Properties
Accessible surface: 647.538	Positive charged surface: 359.354	Negative charged surface: 276.903	Volume: 365.875
Hydrophobic surface: 580.215	Hydrophilic surface: 67.323

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

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.