MMsINC Database Search


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MMsINC code: MMs00138347

Type: Neutral
Formula: C₁₇H₂₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)=C)N1CCC(CC1)C)C

InChI:

InChI=1/C17H25N5O2/c1-11(2)10-22-13-14(19(4)17(24)20(5)15(13)23)18-16(22)21-8-6-12(3)7-9-21/h12H,1,6-10H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0314 kcal/mol

Physical Properties
Molecular Weight: 331.42 g/mol	logS: -3.00003	SlogP: 2.6037	Reactive groups: 0

Topological Properties
Globularity: 0.0909442	Sterimol/B1: 3.48893	Sterimol/B2: 3.72585	Sterimol/B3: 5.00912
Sterimol/B4: 6.57124	Sterimol/L: 15.632

Surface and Volume Properties
Accessible surface: 567.063	Positive charged surface: 446.696	Negative charged surface: 120.367	Volume: 327.625
Hydrophobic surface: 423.984	Hydrophilic surface: 143.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.