MMsINC Database Search


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MMsINC code: MMs02158490

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OC(C(NC(=O)c1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C18H21NO2/c1-2-9-16(20)17(14-10-5-3-6-11-14)19-18(21)15-12-7-4-8-13-15/h3-8,10-13,16-17,20H,2,9H2,1H3,(H,19,21)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3262 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.14057	SlogP: 3.4142	Reactive groups: 0

Topological Properties
Globularity: 0.173921	Sterimol/B1: 2.19677	Sterimol/B2: 3.5446	Sterimol/B3: 4.0741
Sterimol/B4: 11.2871	Sterimol/L: 12.8537

Surface and Volume Properties
Accessible surface: 550.894	Positive charged surface: 331.91	Negative charged surface: 218.984	Volume: 297.5
Hydrophobic surface: 476.082	Hydrophilic surface: 74.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.