MMsINC Database Search


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MMsINC code: MMs01166223

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O=C(N(CCC(=O)N1CCc2c(C1)cccc2)CCC)c1ncc(nc1)C

InChI:

InChI=1/C21H26N4O2/c1-3-10-24(21(27)19-14-22-16(2)13-23-19)12-9-20(26)25-11-8-17-6-4-5-7-18(17)15-25/h4-7,13-14H,3,8-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.309 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -1.8043	SlogP: 2.87859	Reactive groups: 0

Topological Properties
Globularity: 0.145075	Sterimol/B1: 2.00713	Sterimol/B2: 4.0717	Sterimol/B3: 4.91211
Sterimol/B4: 11.9797	Sterimol/L: 14.9288

Surface and Volume Properties
Accessible surface: 655.165	Positive charged surface: 462.347	Negative charged surface: 192.818	Volume: 368.125
Hydrophobic surface: 560.413	Hydrophilic surface: 94.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.