MMsINC Database Search


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MMsINC code: MMs01823649

Type: Neutral
Formula: C₁₅H₂₅N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)NC(CC)C)C

InChI:

InChI=1/C15H25N5O2/c1-5-7-8-9-20-11-12(17-14(20)16-10(3)6-2)19(4)15(22)18-13(11)21/h10H,5-9H2,1-4H3,(H,16,17)(H,18,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.1591 kcal/mol

Physical Properties
Molecular Weight: 307.398 g/mol	logS: -3.60813	SlogP: 2.8497	Reactive groups: 0

Topological Properties
Globularity: 0.107354	Sterimol/B1: 3.52227	Sterimol/B2: 3.96115	Sterimol/B3: 5.67162
Sterimol/B4: 6.99667	Sterimol/L: 14.7718

Surface and Volume Properties
Accessible surface: 579.156	Positive charged surface: 431.81	Negative charged surface: 147.346	Volume: 308.625
Hydrophobic surface: 378.206	Hydrophilic surface: 200.95

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.