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MMsINC code: MMs03866735

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1ccncc1

InChI:

InChI=1/C21H20N2O/c1-2-4-16(5-3-1)15-24-19-6-7-20-18(14-19)10-13-23-21(20)17-8-11-22-12-9-17/h1-9,11-12,14,21,23H,10,13,15H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4384 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -3.63729	SlogP: 4.25757	Reactive groups: 0

Topological Properties
Globularity: 0.0785394	Sterimol/B1: 3.76824	Sterimol/B2: 3.95292	Sterimol/B3: 5.06848
Sterimol/B4: 5.48488	Sterimol/L: 16.4449

Surface and Volume Properties
Accessible surface: 588.655	Positive charged surface: 392.709	Negative charged surface: 195.946	Volume: 320.875
Hydrophobic surface: 546.885	Hydrophilic surface: 41.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03866736
PUBCHEM-ZINC06816221