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MMsINC code: MMs02641669

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(NCCN1CCCC1)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H22N4O/c26-21(23-10-13-25-11-3-4-12-25)18-14-20(16-6-5-9-22-15-16)24-19-8-2-1-7-17(18)19/h1-2,5-9,14-15H,3-4,10-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2035 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -3.70686	SlogP: 3.1224	Reactive groups: 0

Topological Properties
Globularity: 0.0210194	Sterimol/B1: 2.53797	Sterimol/B2: 3.31651	Sterimol/B3: 3.31845
Sterimol/B4: 11.5343	Sterimol/L: 16.7328

Surface and Volume Properties
Accessible surface: 631.233	Positive charged surface: 436.588	Negative charged surface: 183.574	Volume: 345.375
Hydrophobic surface: 560.35	Hydrophilic surface: 70.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02641670
PUBCHEM-ZINC00220715