MMsINC Database Search


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MMsINC code: MMs02404762

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OC(C(N1CCCCC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-16-10-8-9-15-21(16)19(17-11-4-2-5-12-17)20(22)18-13-6-3-7-14-18/h2-7,11-14,16,19-20,22H,8-10,15H2,1H3/t16-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.369 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.90305	SlogP: 4.5267	Reactive groups: 0

Topological Properties
Globularity: 0.309237	Sterimol/B1: 2.19985	Sterimol/B2: 5.23333	Sterimol/B3: 5.40113
Sterimol/B4: 6.71244	Sterimol/L: 14.1259

Surface and Volume Properties
Accessible surface: 520.61	Positive charged surface: 331.701	Negative charged surface: 188.909	Volume: 316
Hydrophobic surface: 470.561	Hydrophilic surface: 50.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02404763
NCID-ZINC04777541