MMsINC Database Search


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MMsINC code: MMs00272140

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(C)c1ccc(cc1C)C)Cc1ccccc1

InChI:

InChI=1/C18H21NO/c1-13-9-10-17(14(2)11-13)15(3)19-18(20)12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9685 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.63543	SlogP: 3.81881	Reactive groups: 0

Topological Properties
Globularity: 0.0846709	Sterimol/B1: 2.65317	Sterimol/B2: 3.74582	Sterimol/B3: 4.44041
Sterimol/B4: 5.84401	Sterimol/L: 17.0184

Surface and Volume Properties
Accessible surface: 547.482	Positive charged surface: 332.515	Negative charged surface: 214.967	Volume: 285.875
Hydrophobic surface: 499.802	Hydrophilic surface: 47.68

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.