MMsINC Database Search


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MMsINC code: MMs00109698

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(N(Cc1ccccc1)CC)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7321 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.46797	SlogP: 4.23214	Reactive groups: 0

Topological Properties
Globularity: 0.0839128	Sterimol/B1: 2.13875	Sterimol/B2: 3.45567	Sterimol/B3: 4.08723
Sterimol/B4: 7.44274	Sterimol/L: 14.699

Surface and Volume Properties
Accessible surface: 518.469	Positive charged surface: 313.562	Negative charged surface: 204.908	Volume: 285.625
Hydrophobic surface: 470.946	Hydrophilic surface: 47.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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.