MMsINC Database Search


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MMsINC code: MMs01058982

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NC(CC)C)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C20H24N4O/c1-4-14(3)22-19(25)13-15-8-10-16(11-9-15)24-18(5-2)23-17-7-6-12-21-20(17)24/h6-12,14H,4-5,13H2,1-3H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.027 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.75922	SlogP: 3.44004	Reactive groups: 0

Topological Properties
Globularity: 0.0699233	Sterimol/B1: 2.56405	Sterimol/B2: 2.91836	Sterimol/B3: 4.72539
Sterimol/B4: 9.01102	Sterimol/L: 17.4224

Surface and Volume Properties
Accessible surface: 642.779	Positive charged surface: 452.806	Negative charged surface: 189.974	Volume: 347.375
Hydrophobic surface: 514.987	Hydrophilic surface: 127.792

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: no related molecules available.