MMsINC Database Search


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MMsINC code: MMs00616470

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(CCC)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H21NO/c1-3-7-14(2)19-18(20)17-12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6674 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.3288	SlogP: 4.272	Reactive groups: 0

Topological Properties
Globularity: 0.0468593	Sterimol/B1: 2.09818	Sterimol/B2: 2.44953	Sterimol/B3: 4.6971
Sterimol/B4: 6.6651	Sterimol/L: 17.1176

Surface and Volume Properties
Accessible surface: 553.863	Positive charged surface: 318.606	Negative charged surface: 223.746	Volume: 289.75
Hydrophobic surface: 478.188	Hydrophilic surface: 75.675

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.