MMsINC Database Search


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MMsINC code: MMs01132101

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1n(nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C19H24N4O2/c1-12-4-5-15(10-13(12)2)16-11-17(22(3)21-16)19(25)23-8-6-14(7-9-23)18(20)24/h4-5,10-11,14H,6-9H2,1-3H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3726 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.83843	SlogP: 2.40064	Reactive groups: 0

Topological Properties
Globularity: 0.0570684	Sterimol/B1: 2.89281	Sterimol/B2: 3.41136	Sterimol/B3: 3.73663
Sterimol/B4: 8.33101	Sterimol/L: 16.6512

Surface and Volume Properties
Accessible surface: 609.037	Positive charged surface: 420.519	Negative charged surface: 188.517	Volume: 333.625
Hydrophobic surface: 457.6	Hydrophilic surface: 151.437

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.