MMsINC Database Search


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MMsINC code: MMs01746891

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CC(CC(C3)C)C)c2cc1

InChI:

InChI=1/C18H22N4O/c1-11-6-12(2)9-22(8-11)18-17-16(19-10-20-18)14-5-4-13(23-3)7-15(14)21-17/h4-5,7,10-12,21H,6,8-9H2,1-3H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9488 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.83986	SlogP: 3.602	Reactive groups: 0

Topological Properties
Globularity: 0.0328349	Sterimol/B1: 2.19174	Sterimol/B2: 2.51819	Sterimol/B3: 4.16522
Sterimol/B4: 8.90735	Sterimol/L: 17.2418

Surface and Volume Properties
Accessible surface: 562.744	Positive charged surface: 420.395	Negative charged surface: 136.674	Volume: 307.5
Hydrophobic surface: 427.385	Hydrophilic surface: 135.359

Pharmacophoric Properties
Hydrogen bond donors: 1	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.