MMsINC Database Search


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MMsINC code: MMs02175823

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O=C1N(C(C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO/c23-21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)22(21)18-14-8-3-9-15-18/h1-15,19-20H/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5646 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.10165	SlogP: 4.6538	Reactive groups: 0

Topological Properties
Globularity: 0.134622	Sterimol/B1: 3.07594	Sterimol/B2: 4.1627	Sterimol/B3: 4.63817
Sterimol/B4: 7.73993	Sterimol/L: 14.0557

Surface and Volume Properties
Accessible surface: 546.947	Positive charged surface: 269.621	Negative charged surface: 260.544	Volume: 308
Hydrophobic surface: 514.938	Hydrophilic surface: 32.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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.