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MMsINC code: MMs00711788

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(CC=C)c1ccccc1CN1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C21H22N2O/c1-2-13-24-21-10-6-3-7-16(21)14-23-12-11-18-17-8-4-5-9-19(17)22-20(18)15-23/h2-10,22H,1,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4244 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.19753	SlogP: 4.82377	Reactive groups: 0

Topological Properties
Globularity: 0.143081	Sterimol/B1: 2.53926	Sterimol/B2: 2.93627	Sterimol/B3: 5.08804
Sterimol/B4: 9.6763	Sterimol/L: 15.5347

Surface and Volume Properties
Accessible surface: 599.72	Positive charged surface: 382.088	Negative charged surface: 211.938	Volume: 327.875
Hydrophobic surface: 499.385	Hydrophilic surface: 100.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00711789
CHEMBRIDGE-ZINC02498550