MMsINC Database Search


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MMsINC code: MMs01852108

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O(CC)c1cc2c3ncnc(NCCCCC)c3[nH]c2cc1

InChI:

InChI=1/C17H22N4O/c1-3-5-6-9-18-17-16-15(19-11-20-17)13-10-12(22-4-2)7-8-14(13)21-16/h7-8,10-11,21H,3-6,9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0712 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -4.43785	SlogP: 4.1119	Reactive groups: 0

Topological Properties
Globularity: 0.00861784	Sterimol/B1: 2.37531	Sterimol/B2: 2.37569	Sterimol/B3: 3.62082
Sterimol/B4: 6.27908	Sterimol/L: 21.296

Surface and Volume Properties
Accessible surface: 597.14	Positive charged surface: 439.315	Negative charged surface: 152.56	Volume: 305.125
Hydrophobic surface: 441.028	Hydrophilic surface: 156.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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.