MMsINC Database Search


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MMsINC code: MMs01953046

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)C(CC)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H24N4O2/c1-5-13(4)21-9-15-16(19-10-21)22(18(24)20-17(15)23)14-7-6-11(2)12(3)8-14/h6-8,13,19H,5,9-10H2,1-4H3,(H,20,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7164 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -3.81847	SlogP: 2.23244	Reactive groups: 0

Topological Properties
Globularity: 0.138294	Sterimol/B1: 2.36367	Sterimol/B2: 2.53572	Sterimol/B3: 6.01501
Sterimol/B4: 8.19273	Sterimol/L: 14.6371

Surface and Volume Properties
Accessible surface: 577.655	Positive charged surface: 381.5	Negative charged surface: 196.155	Volume: 320.625
Hydrophobic surface: 400.931	Hydrophilic surface: 176.724

Pharmacophoric Properties
Hydrogen bond donors: 2	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.