MMsINC Database Search


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MMsINC code: MMs01273902

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(CCC(C)C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H26N4O2/c1-16(2)8-15-26-18-6-4-17(5-7-18)19(25)23-11-13-24(14-12-23)20-21-9-3-10-22-20/h3-7,9-10,16H,8,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.71 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.41001	SlogP: 2.8639	Reactive groups: 0

Topological Properties
Globularity: 0.0420319	Sterimol/B1: 3.13434	Sterimol/B2: 3.57735	Sterimol/B3: 4.48995
Sterimol/B4: 7.84556	Sterimol/L: 19.5006

Surface and Volume Properties
Accessible surface: 656.499	Positive charged surface: 493.685	Negative charged surface: 162.815	Volume: 356
Hydrophobic surface: 544.419	Hydrophilic surface: 112.08

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.