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MMsINC code: MMs00417572

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CN1CCCCC1C

InChI:

InChI=1/C21H26N2O/c1-17-10-8-9-15-23(17)16-20(24)22-21(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-7,11-14,17,21H,8-10,15-16H2,1H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6131 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.27816	SlogP: 3.8621	Reactive groups: 0

Topological Properties
Globularity: 0.0989293	Sterimol/B1: 2.24706	Sterimol/B2: 3.96959	Sterimol/B3: 4.09956
Sterimol/B4: 8.90794	Sterimol/L: 15.4876

Surface and Volume Properties
Accessible surface: 613.381	Positive charged surface: 404.8	Negative charged surface: 208.581	Volume: 343.5
Hydrophobic surface: 566.431	Hydrophilic surface: 46.95

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

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

MMs00417573
ASINEX-ZINC04968578