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MMsINC code: MMs00937985

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(NC1CCCC1)C(N(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-23(16-17-10-4-2-5-11-17)20(18-12-6-3-7-13-18)21(24)22-19-14-8-9-15-19/h2-7,10-13,19-20H,8-9,14-16H2,1H3,(H,22,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2991 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.15272	SlogP: 4.2804	Reactive groups: 0

Topological Properties
Globularity: 0.0826477	Sterimol/B1: 3.0352	Sterimol/B2: 3.27792	Sterimol/B3: 3.62619
Sterimol/B4: 8.91761	Sterimol/L: 16.263

Surface and Volume Properties
Accessible surface: 603.606	Positive charged surface: 398.707	Negative charged surface: 204.899	Volume: 341.5
Hydrophobic surface: 573.961	Hydrophilic surface: 29.645

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

MMs00937986
CHEMDIV-ZINC04570237