MMsINC Database Search


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MMsINC code: MMs02802331

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O1CCN(CC1)c1ccc(Nc2n3c(nc2C)C=CC=C3)cc1

InChI:

InChI=1/C18H20N4O/c1-14-18(22-9-3-2-4-17(22)19-14)20-15-5-7-16(8-6-15)21-10-12-23-13-11-21/h2-9,20H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.959 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.07958	SlogP: 3.26922	Reactive groups: 0

Topological Properties
Globularity: 0.0954881	Sterimol/B1: 2.19129	Sterimol/B2: 2.54683	Sterimol/B3: 5.24177
Sterimol/B4: 8.00742	Sterimol/L: 15.2912

Surface and Volume Properties
Accessible surface: 556.038	Positive charged surface: 382.666	Negative charged surface: 173.372	Volume: 303.25
Hydrophobic surface: 494.279	Hydrophilic surface: 61.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.