MMsINC Database Search


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MMsINC code: MMs00932823

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1ccccc1

InChI:

InChI=1/C20H20N2O/c23-20(15-6-2-1-3-7-15)21-13-14-10-11-19-17(12-14)16-8-4-5-9-18(16)22-19/h1-3,6-7,10-12,22H,4-5,8-9,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8725 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.67762	SlogP: 4.24304	Reactive groups: 0

Topological Properties
Globularity: 0.079828	Sterimol/B1: 2.75436	Sterimol/B2: 2.88639	Sterimol/B3: 4.96175
Sterimol/B4: 6.5567	Sterimol/L: 17.5381

Surface and Volume Properties
Accessible surface: 580.999	Positive charged surface: 375.547	Negative charged surface: 199.494	Volume: 307.125
Hydrophobic surface: 506.134	Hydrophilic surface: 74.865

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

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.