MMsINC Database Search


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MMsINC code: MMs01028028

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NCC(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2339 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -2.86908	SlogP: 2.0453	Reactive groups: 0

Topological Properties
Globularity: 0.0819648	Sterimol/B1: 2.17998	Sterimol/B2: 3.75308	Sterimol/B3: 4.58037
Sterimol/B4: 7.08871	Sterimol/L: 17.7624

Surface and Volume Properties
Accessible surface: 599.995	Positive charged surface: 357.594	Negative charged surface: 242.402	Volume: 319.5
Hydrophobic surface: 459.22	Hydrophilic surface: 140.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.