MMsINC Database Search


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MMsINC code: MMs01676468

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C18H20N4O/c1-3-22(4-2)15-8-6-14(7-9-15)21-18(23)13-5-10-16-17(11-13)20-12-19-16/h5-12H,3-4H2,1-2H3,(H,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6699 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -4.3564	SlogP: 3.6614	Reactive groups: 0

Topological Properties
Globularity: 0.0183031	Sterimol/B1: 2.35359	Sterimol/B2: 2.40166	Sterimol/B3: 3.36461
Sterimol/B4: 6.53315	Sterimol/L: 18.1749

Surface and Volume Properties
Accessible surface: 574.652	Positive charged surface: 384.005	Negative charged surface: 190.647	Volume: 307.375
Hydrophobic surface: 425.419	Hydrophilic surface: 149.233

Pharmacophoric Properties
Hydrogen bond donors: 3	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.