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MMsINC code: MMs02167262

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O1CCN(CC1)CCCNC(=O)c1ccccc1NC(=O)Nc1ccccc1

InChI:

InChI=1/C21H26N4O3/c26-20(22-11-6-12-25-13-15-28-16-14-25)18-9-4-5-10-19(18)24-21(27)23-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,22,26)(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2547 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -3.78932	SlogP: 2.7827	Reactive groups: 0

Topological Properties
Globularity: 0.035534	Sterimol/B1: 2.73091	Sterimol/B2: 3.10806	Sterimol/B3: 4.08615
Sterimol/B4: 8.79843	Sterimol/L: 21.2418

Surface and Volume Properties
Accessible surface: 698.894	Positive charged surface: 497.485	Negative charged surface: 201.409	Volume: 375.625
Hydrophobic surface: 602.164	Hydrophilic surface: 96.73

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02167263
MAYBRIDGE-ZINC04325208