MMsINC Database Search


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MMsINC code: MMs03170859

Type: Neutral
Formula: C₂₁H₂₇N₅O₃

SMILES:

O1CCN(CC1)CCNC(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1

InChI:

InChI=1/C21H27N5O3/c27-20(24-9-11-25-12-14-29-15-13-25)6-10-26(17-18-4-2-1-3-5-18)21(28)19-16-22-7-8-23-19/h1-5,7-8,16H,6,9-15,17H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.931 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -1.07342	SlogP: 1.2239	Reactive groups: 0

Topological Properties
Globularity: 0.0489621	Sterimol/B1: 2.46175	Sterimol/B2: 2.95179	Sterimol/B3: 4.91374
Sterimol/B4: 9.24499	Sterimol/L: 19.8602

Surface and Volume Properties
Accessible surface: 684.348	Positive charged surface: 533.258	Negative charged surface: 151.09	Volume: 387.5
Hydrophobic surface: 580.009	Hydrophilic surface: 104.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs03170860
PUBCHEM-ZINC04782073