MMsINC Database Search


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MMsINC code: MMs02359903

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(NCC)C1C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO/c1-2-19-18(20)17-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3,(H,19,20)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8406 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.4035	SlogP: 3.3199	Reactive groups: 0

Topological Properties
Globularity: 0.129428	Sterimol/B1: 2.25965	Sterimol/B2: 2.98612	Sterimol/B3: 4.18486
Sterimol/B4: 9.66479	Sterimol/L: 13.9311

Surface and Volume Properties
Accessible surface: 540.009	Positive charged surface: 333.125	Negative charged surface: 206.884	Volume: 283.5
Hydrophobic surface: 486.412	Hydrophilic surface: 53.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.