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MMsINC code: MMs00874983

Type: Neutral
Formula: C₁₇H₂₇N₅O₃

SMILES:

O1CCN(CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCCCC

InChI:

InChI=1/C17H27N5O3/c1-4-5-6-7-22-13(12-21-8-10-25-11-9-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h4-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4694 kcal/mol

Physical Properties
Molecular Weight: 349.435 g/mol	logS: -2.2425	SlogP: 2.0801	Reactive groups: 0

Topological Properties
Globularity: 0.124614	Sterimol/B1: 3.54738	Sterimol/B2: 3.81771	Sterimol/B3: 5.61012
Sterimol/B4: 8.92344	Sterimol/L: 14.8582

Surface and Volume Properties
Accessible surface: 623.438	Positive charged surface: 527.962	Negative charged surface: 95.4758	Volume: 339
Hydrophobic surface: 502.89	Hydrophilic surface: 120.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00874984
CHEMDIV-ZINC02394155