MMsINC Database Search


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MMsINC code: MMs00629287

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

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

InChI:

InChI=1/C18H21NO/c1-13(2)15-9-11-17(12-10-15)18(20)19-14(3)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0698 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.13048	SlogP: 4.3965	Reactive groups: 0

Topological Properties
Globularity: 0.0628954	Sterimol/B1: 2.41285	Sterimol/B2: 4.04568	Sterimol/B3: 4.85404
Sterimol/B4: 5.05974	Sterimol/L: 15.9599

Surface and Volume Properties
Accessible surface: 551.695	Positive charged surface: 326.717	Negative charged surface: 224.978	Volume: 287.875
Hydrophobic surface: 458.106	Hydrophilic surface: 93.589

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.