MMsINC Database Search


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MMsINC code: MMs00706962

Type: Neutral
Formula: C₂₇H₂₇NO

SMILES:

O=C(NCC1(CCCC1)c1ccccc1)C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H27NO/c29-26(28-21-27(18-10-11-19-27)24-16-8-3-9-17-24)20-25(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-9,12-17,20H,10-11,18-19,21H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.757 kcal/mol

Physical Properties
Molecular Weight: 381.519 g/mol	logS: -6.97563	SlogP: 5.56379	Reactive groups: 0

Topological Properties
Globularity: 0.145853	Sterimol/B1: 3.00599	Sterimol/B2: 3.18347	Sterimol/B3: 6.28598
Sterimol/B4: 8.72102	Sterimol/L: 15.5223

Surface and Volume Properties
Accessible surface: 691.535	Positive charged surface: 424.438	Negative charged surface: 267.096	Volume: 401.875
Hydrophobic surface: 678.042	Hydrophilic surface: 13.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.