MMsINC Database Search


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MMsINC code: MMs02498539

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCCN(C)C)c1c2nc3c(nc2ccc1)cccc3C

InChI:

InChI=1/C18H20N4O/c1-12-6-4-8-14-16(12)21-17-13(7-5-9-15(17)20-14)18(23)19-10-11-22(2)3/h4-9H,10-11H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.221 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.70405	SlogP: 2.38282	Reactive groups: 0

Topological Properties
Globularity: 0.0177967	Sterimol/B1: 2.36601	Sterimol/B2: 2.79697	Sterimol/B3: 3.43465
Sterimol/B4: 9.20495	Sterimol/L: 17.7229

Surface and Volume Properties
Accessible surface: 579.523	Positive charged surface: 418.324	Negative charged surface: 161.2	Volume: 308.5
Hydrophobic surface: 500.239	Hydrophilic surface: 79.284

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

MMs02498540
NCID-ZINC05808499