MMsINC Database Search


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MMsINC code: MMs02679990

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCc1cccnc1)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C18H20N4O/c1-13-8-16-17(9-14(13)2)22(12-21-16)7-5-18(23)20-11-15-4-3-6-19-10-15/h3-4,6,8-10,12H,5,7,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4902 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.21068	SlogP: 3.28744	Reactive groups: 0

Topological Properties
Globularity: 0.0564822	Sterimol/B1: 2.53797	Sterimol/B2: 3.36372	Sterimol/B3: 4.68346
Sterimol/B4: 6.68229	Sterimol/L: 17.8481

Surface and Volume Properties
Accessible surface: 596.041	Positive charged surface: 412.02	Negative charged surface: 184.021	Volume: 310.375
Hydrophobic surface: 497.727	Hydrophilic surface: 98.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.