MMsINC Database Search


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MMsINC code: MMs02498567

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCCN(C)C)c1cc(cc2nc3c(nc12)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.841 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.0175	SlogP: 2.38282	Reactive groups: 0

Topological Properties
Globularity: 0.0181853	Sterimol/B1: 2.06654	Sterimol/B2: 3.08195	Sterimol/B3: 3.15102
Sterimol/B4: 10.0996	Sterimol/L: 17.6639

Surface and Volume Properties
Accessible surface: 591.272	Positive charged surface: 422.363	Negative charged surface: 168.908	Volume: 310.75
Hydrophobic surface: 503.185	Hydrophilic surface: 88.087

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

MMs02498568
NCID-ZINC05808518