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MMsINC code: MMs03110034

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1ncnc(NCc2cc(ccc2)C)c1

InChI:

InChI=1/C21H22N4O/c1-15-5-4-6-16(11-15)13-22-20-12-19(23-14-24-20)17-7-9-18(10-8-17)21(26)25(2)3/h4-12,14H,13H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9545 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.0726	SlogP: 4.03232	Reactive groups: 0

Topological Properties
Globularity: 0.0404051	Sterimol/B1: 2.33737	Sterimol/B2: 3.08211	Sterimol/B3: 6.05191
Sterimol/B4: 7.57025	Sterimol/L: 20.1458

Surface and Volume Properties
Accessible surface: 645.92	Positive charged surface: 440.581	Negative charged surface: 200.06	Volume: 349.875
Hydrophobic surface: 514.923	Hydrophilic surface: 130.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.