MMsINC Database Search


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MMsINC code: MMs00649983

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O=C(NC(CC)CC)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-3-18(4-2)21-20(22)15-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9091 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -4.17482	SlogP: 4.5134	Reactive groups: 0

Topological Properties
Globularity: 0.231284	Sterimol/B1: 2.32061	Sterimol/B2: 2.57623	Sterimol/B3: 6.43529
Sterimol/B4: 7.98834	Sterimol/L: 14.5808

Surface and Volume Properties
Accessible surface: 579.557	Positive charged surface: 376.587	Negative charged surface: 202.97	Volume: 319.625
Hydrophobic surface: 524.831	Hydrophilic surface: 54.726

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.