MMsINC Database Search


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MMsINC code: MMs00259873

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO/c1-3-4-7-15-9-11-17(12-10-15)19-18(20)16-8-5-6-14(2)13-16/h5-6,8-13H,3-4,7H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1447 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.84837	SlogP: 4.58989	Reactive groups: 0

Topological Properties
Globularity: 0.0306192	Sterimol/B1: 2.35762	Sterimol/B2: 3.78237	Sterimol/B3: 4.24388
Sterimol/B4: 4.6352	Sterimol/L: 19.2135

Surface and Volume Properties
Accessible surface: 562.403	Positive charged surface: 355.228	Negative charged surface: 207.175	Volume: 289.125
Hydrophobic surface: 502.875	Hydrophilic surface: 59.528

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.