MMsINC Database Search


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MMsINC code: MMs01805277

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

o1c2c(cc1C(=O)N1CCN(CC1)CCNC(=O)c1ncccc1)cccc2

InChI:

InChI=1/C21H22N4O3/c26-20(17-6-3-4-8-22-17)23-9-10-24-11-13-25(14-12-24)21(27)19-15-16-5-1-2-7-18(16)28-19/h1-8,15H,9-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.029 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -3.90525	SlogP: 2.0156	Reactive groups: 0

Topological Properties
Globularity: 0.031602	Sterimol/B1: 3.14687	Sterimol/B2: 3.19329	Sterimol/B3: 4.10908
Sterimol/B4: 8.2811	Sterimol/L: 20.5456

Surface and Volume Properties
Accessible surface: 679.326	Positive charged surface: 462.48	Negative charged surface: 211.001	Volume: 362.625
Hydrophobic surface: 575.108	Hydrophilic surface: 104.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01805278
IBS-ZINC02214976