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MMsINC code: MMs00382053

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(NC(CC)C)c1ccc(cc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C21H26N2O/c1-3-16(2)22-21(24)19-10-8-17(9-11-19)14-23-13-12-18-6-4-5-7-20(18)15-23/h4-11,16H,3,12-15H2,1-2H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5676 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.21042	SlogP: 4.30597	Reactive groups: 0

Topological Properties
Globularity: 0.0500995	Sterimol/B1: 3.15172	Sterimol/B2: 3.29128	Sterimol/B3: 3.84728
Sterimol/B4: 7.43296	Sterimol/L: 17.1716

Surface and Volume Properties
Accessible surface: 620.051	Positive charged surface: 409.531	Negative charged surface: 210.52	Volume: 343.25
Hydrophobic surface: 537.773	Hydrophilic surface: 82.278

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

MMs00382054
ASINEX-ZINC04851611