MMsINC Database Search


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MMsINC code: MMs02865777

Type: Neutral
Formula: C₁₈H₂₅NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)CC(CCCC)CC

InChI:

InChI=1/C18H25NO/c1-4-6-9-15(5-2)13-19-17-11-8-7-10-16(17)14(3)12-18(19)20/h7-8,10-12,15H,4-6,9,13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9256 kcal/mol

Physical Properties
Molecular Weight: 271.404 g/mol	logS: -5.23123	SlogP: 4.6529	Reactive groups: 0

Topological Properties
Globularity: 0.182247	Sterimol/B1: 2.5461	Sterimol/B2: 2.58351	Sterimol/B3: 5.82147
Sterimol/B4: 7.99456	Sterimol/L: 13.2614

Surface and Volume Properties
Accessible surface: 534.317	Positive charged surface: 353.74	Negative charged surface: 180.576	Volume: 297.75
Hydrophobic surface: 461.506	Hydrophilic surface: 72.811

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.