MMsINC Database Search


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MMsINC code: MMs00268835

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NCCCC)C

InChI:

InChI=1/C18H23N5O2/c1-4-5-11-19-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)12-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.12657 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -3.89863	SlogP: 3.0516	Reactive groups: 0

Topological Properties
Globularity: 0.0756292	Sterimol/B1: 3.62835	Sterimol/B2: 3.67118	Sterimol/B3: 5.38057
Sterimol/B4: 7.61389	Sterimol/L: 16.3573

Surface and Volume Properties
Accessible surface: 616.017	Positive charged surface: 457.697	Negative charged surface: 158.32	Volume: 335.25
Hydrophobic surface: 489.133	Hydrophilic surface: 126.884

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.