MMsINC Database Search


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MMsINC code: MMs02202117

Type: Neutral
Formula: C₂₇H₃₁NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C27H31NO2/c1-3-5-6-7-9-21-10-17-25(18-11-21)30-27(29)24-15-13-23(14-16-24)26-19-12-22(8-4-2)20-28-26/h10-20H,3-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3394 kcal/mol

Physical Properties
Molecular Weight: 401.55 g/mol	logS: -8.87691	SlogP: 7.04304	Reactive groups: 0

Topological Properties
Globularity: 0.0158654	Sterimol/B1: 2.15369	Sterimol/B2: 3.1896	Sterimol/B3: 4.31156
Sterimol/B4: 6.47643	Sterimol/L: 27.9719

Surface and Volume Properties
Accessible surface: 789.825	Positive charged surface: 525.729	Negative charged surface: 258.93	Volume: 428.75
Hydrophobic surface: 696.899	Hydrophilic surface: 92.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.