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MMsINC code: MMs02498549

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(NCCN(C)C)c1c2nc3c(nc2ccc1)c1c(cc3)cccc1

InChI:

InChI=1/C21H20N4O/c1-25(2)13-12-22-21(26)16-8-5-9-17-20(16)24-18-11-10-14-6-3-4-7-15(14)19(18)23-17/h3-11H,12-13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.736 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -4.42146	SlogP: 3.2276	Reactive groups: 0

Topological Properties
Globularity: 0.010669	Sterimol/B1: 2.4182	Sterimol/B2: 3.78897	Sterimol/B3: 4.76535
Sterimol/B4: 6.25367	Sterimol/L: 20.0859

Surface and Volume Properties
Accessible surface: 627.432	Positive charged surface: 422.591	Negative charged surface: 192.91	Volume: 341.375
Hydrophobic surface: 544.469	Hydrophilic surface: 82.963

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

MMs02498550
NCID-ZINC05808506