MMsINC Database Search


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MMsINC code: MMs01765005

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CC(CN3CCc1ccccc1)C)C

InChI:

InChI=1/C18H21N5O2/c1-12-10-22(9-8-13-6-4-3-5-7-13)17-19-15-14(23(17)11-12)16(24)20-18(25)21(15)2/h3-7,12H,8-11H2,1-2H3,(H,20,24,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0794 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.70522	SlogP: 2.14787	Reactive groups: 0

Topological Properties
Globularity: 0.0608605	Sterimol/B1: 2.35241	Sterimol/B2: 3.20464	Sterimol/B3: 3.53415
Sterimol/B4: 10.6775	Sterimol/L: 14.9528

Surface and Volume Properties
Accessible surface: 568.334	Positive charged surface: 390.902	Negative charged surface: 177.432	Volume: 320.75
Hydrophobic surface: 400.666	Hydrophilic surface: 167.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.