MMsINC Database Search


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MMsINC code: MMs01861741

Type: Neutral
Formula: C₁₈H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)=C)N1CC(CC(C1)C)C)C

InChI:

InChI=1/C18H27N5O2/c1-11(2)8-23-14-15(20(5)18(25)21(6)16(14)24)19-17(23)22-9-12(3)7-13(4)10-22/h12-13H,1,7-10H2,2-6H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8143 kcal/mol

Physical Properties
Molecular Weight: 345.447 g/mol	logS: -2.88835	SlogP: 2.8497	Reactive groups: 0

Topological Properties
Globularity: 0.133588	Sterimol/B1: 2.48189	Sterimol/B2: 3.67803	Sterimol/B3: 5.80576
Sterimol/B4: 7.75919	Sterimol/L: 14.7178

Surface and Volume Properties
Accessible surface: 576.684	Positive charged surface: 454.831	Negative charged surface: 121.854	Volume: 344.75
Hydrophobic surface: 420.122	Hydrophilic surface: 156.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.