MMsINC Database Search


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MMsINC code: MMs01130171

Type: Neutral
Formula: C₂₄H₃₀N₄O₃

SMILES:

O(C)c1ccccc1CCNC(=O)CN1CN(C2(CCNCC2)C1=O)c1ccccc1

InChI:

InChI=1/C24H30N4O3/c1-31-21-10-6-5-7-19(21)11-14-26-22(29)17-27-18-28(20-8-3-2-4-9-20)24(23(27)30)12-15-25-16-13-24/h2-10,25H,11-18H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.333 kcal/mol

Physical Properties
Molecular Weight: 422.529 g/mol	logS: -3.60485	SlogP: 1.78237	Reactive groups: 0

Topological Properties
Globularity: 0.0572016	Sterimol/B1: 2.65439	Sterimol/B2: 3.59729	Sterimol/B3: 3.99932
Sterimol/B4: 8.09291	Sterimol/L: 19.6658

Surface and Volume Properties
Accessible surface: 722.153	Positive charged surface: 517.824	Negative charged surface: 204.329	Volume: 411.25
Hydrophobic surface: 624.831	Hydrophilic surface: 97.322

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01130172
COMGENEX-ZINC04185484