MMsINC Database Search


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MMsINC code: MMs02359902

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4279 kcal/mol

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

Topological Properties
Globularity: 0.131101	Sterimol/B1: 2.42934	Sterimol/B2: 3.43626	Sterimol/B3: 4.07062
Sterimol/B4: 8.7072	Sterimol/L: 14.4686

Surface and Volume Properties
Accessible surface: 526.394	Positive charged surface: 325.599	Negative charged surface: 200.795	Volume: 280.125
Hydrophobic surface: 468.265	Hydrophilic surface: 58.129

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.