MMsINC Database Search


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MMsINC code: MMs00063635

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCCCC1)C

InChI:

InChI=1/C18H21N5O2/c1-21-15-14(16(24)20-18(21)25)23(12-13-8-4-2-5-9-13)17(19-15)22-10-6-3-7-11-22/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0537 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.84552	SlogP: 2.4877	Reactive groups: 0

Topological Properties
Globularity: 0.185313	Sterimol/B1: 2.3258	Sterimol/B2: 2.42453	Sterimol/B3: 4.87135
Sterimol/B4: 10.0031	Sterimol/L: 13.8238

Surface and Volume Properties
Accessible surface: 559.46	Positive charged surface: 396.679	Negative charged surface: 162.781	Volume: 320.375
Hydrophobic surface: 417.407	Hydrophilic surface: 142.053

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.