MMsINC Database Search


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MMsINC code: MMs02752799

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(N1CC(N(CC1C)C(=O)c1cccnc1)C)c1cccnc1

InChI:

InChI=1/C18H20N4O2/c1-13-11-22(18(24)16-6-4-8-20-10-16)14(2)12-21(13)17(23)15-5-3-7-19-9-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.469 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -1.54648	SlogP: 1.8518	Reactive groups: 0

Topological Properties
Globularity: 0.0943267	Sterimol/B1: 1.97132	Sterimol/B2: 3.19899	Sterimol/B3: 4.43798
Sterimol/B4: 7.2408	Sterimol/L: 16.7311

Surface and Volume Properties
Accessible surface: 543.576	Positive charged surface: 380.234	Negative charged surface: 163.342	Volume: 310.375
Hydrophobic surface: 426.509	Hydrophilic surface: 117.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.