MMsINC Database Search


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MMsINC code: MMs01772999

Type: Neutral
Formula: C₂₄H₂₇NO

SMILES:

O=C(C1CCC(CC1)CCCC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C24H27NO/c1-2-3-4-18-5-11-22(12-6-18)24(26)23-15-13-21(14-16-23)20-9-7-19(17-25)8-10-20/h7-10,13-16,18,22H,2-6,11-12H2,1H3/t18-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.156 kcal/mol

Physical Properties
Molecular Weight: 345.486 g/mol	logS: -8.3825	SlogP: 6.40458	Reactive groups: 0

Topological Properties
Globularity: 0.0683466	Sterimol/B1: 2.1591	Sterimol/B2: 3.23848	Sterimol/B3: 4.62671
Sterimol/B4: 8.35219	Sterimol/L: 20.7556

Surface and Volume Properties
Accessible surface: 640.008	Positive charged surface: 396.46	Negative charged surface: 233.198	Volume: 367.625
Hydrophobic surface: 522.907	Hydrophilic surface: 117.101

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.