MMsINC Database Search


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MMsINC code: MMs00874178

Type: Neutral
Formula: C₁₇H₂₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCOCC)CN1CCCCC1)C

InChI:

InChI=1/C17H27N5O3/c1-4-25-11-10-22-13(12-21-8-6-5-7-9-21)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)=-2.18105 kcal/mol

Physical Properties
Molecular Weight: 349.435 g/mol	logS: -1.6156	SlogP: 2.0801	Reactive groups: 0

Topological Properties
Globularity: 0.117453	Sterimol/B1: 2.23998	Sterimol/B2: 3.66801	Sterimol/B3: 3.81813
Sterimol/B4: 12.4717	Sterimol/L: 14.5376

Surface and Volume Properties
Accessible surface: 627.779	Positive charged surface: 525.175	Negative charged surface: 102.604	Volume: 341
Hydrophobic surface: 514.213	Hydrophilic surface: 113.566

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

MMs00874179
CHEMDIV-ZINC02345261