MMsINC Database Search


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MMsINC code: MMs02747793

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1c(C)c(CC)c(nc1-n1nc(cc1C)C)Nc1ccccc1

InChI:

InChI=1/C18H21N5/c1-5-16-14(4)19-18(23-13(3)11-12(2)22-23)21-17(16)20-15-9-7-6-8-10-15/h6-11H,5H2,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9373 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.59083	SlogP: 3.89353	Reactive groups: 0

Topological Properties
Globularity: 0.0597697	Sterimol/B1: 2.0171	Sterimol/B2: 3.98271	Sterimol/B3: 4.264
Sterimol/B4: 9.06789	Sterimol/L: 13.9636

Surface and Volume Properties
Accessible surface: 561.5	Positive charged surface: 362.744	Negative charged surface: 198.756	Volume: 316
Hydrophobic surface: 497.908	Hydrophilic surface: 63.592

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.