MMsINC Database Search


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MMsINC code: MMs03426902

Type: Neutral
Formula: C₂₀H₂₄N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H24N6O/c1-14(2)22-17-8-5-9-21-19(17)25-10-12-26(13-11-25)20(27)18-23-15-6-3-4-7-16(15)24-18/h3-9,14,22H,10-13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.844 kcal/mol

Physical Properties
Molecular Weight: 364.453 g/mol	logS: -3.05113	SlogP: 2.7406	Reactive groups: 0

Topological Properties
Globularity: 0.117088	Sterimol/B1: 2.0166	Sterimol/B2: 3.73039	Sterimol/B3: 5.92448
Sterimol/B4: 8.60243	Sterimol/L: 18.4459

Surface and Volume Properties
Accessible surface: 650.838	Positive charged surface: 467.452	Negative charged surface: 183.386	Volume: 355.375
Hydrophobic surface: 521.531	Hydrophilic surface: 129.307

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