MMsINC Database Search


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MMsINC code: MMs02754047

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(CC)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NO/c1-4-17(15-8-6-5-7-9-15)19-18(20)16-11-10-13(2)14(3)12-16/h5-12,17H,4H2,1-3H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4045 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.77573	SlogP: 4.28004	Reactive groups: 0

Topological Properties
Globularity: 0.0656873	Sterimol/B1: 2.12051	Sterimol/B2: 2.35495	Sterimol/B3: 4.55918
Sterimol/B4: 7.52398	Sterimol/L: 15.0998

Surface and Volume Properties
Accessible surface: 530.079	Positive charged surface: 314.508	Negative charged surface: 215.571	Volume: 287.75
Hydrophobic surface: 488.834	Hydrophilic surface: 41.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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.