MMsINC Database Search


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MMsINC code: MMs02568410

Type: Neutral
Formula: C₂₇H₂₇NO

SMILES:

O1c2c(cc(cc2)C)/C(=N/c2ccc(cc2)CC)/C=C1c1ccc(cc1)C(C)C

InChI:

InChI=1/C27H27NO/c1-5-20-7-13-23(14-8-20)28-25-17-27(22-11-9-21(10-12-22)18(2)3)29-26-15-6-19(4)16-24(25)26/h6-18H,5H2,1-4H3/b28-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.855 kcal/mol

Physical Properties
Molecular Weight: 381.519 g/mol	logS: -9.43454	SlogP: 7.23509	Reactive groups: 0

Topological Properties
Globularity: 0.0467703	Sterimol/B1: 2.40252	Sterimol/B2: 2.83699	Sterimol/B3: 4.40809
Sterimol/B4: 13.0332	Sterimol/L: 17.1919

Surface and Volume Properties
Accessible surface: 705.132	Positive charged surface: 445.58	Negative charged surface: 259.552	Volume: 403
Hydrophobic surface: 631.049	Hydrophilic surface: 74.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.