MMsINC Database Search


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MMsINC code: MMs02599017

Type: Neutral
Formula: C₂₀H₃₀N₄O₂

SMILES:

OC(=O)c1cnc2c(cc(N(C)C)cc2)c1NCCCCN(CC)CC

InChI:

InChI=1/C20H30N4O2/c1-5-24(6-2)12-8-7-11-21-19-16-13-15(23(3)4)9-10-18(16)22-14-17(19)20(25)26/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,22)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.463 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -2.62254	SlogP: 3.5329	Reactive groups: 0

Topological Properties
Globularity: 0.0570059	Sterimol/B1: 2.38377	Sterimol/B2: 3.82359	Sterimol/B3: 4.87952
Sterimol/B4: 9.84681	Sterimol/L: 16.5843

Surface and Volume Properties
Accessible surface: 666.792	Positive charged surface: 525.361	Negative charged surface: 137.459	Volume: 372
Hydrophobic surface: 504.493	Hydrophilic surface: 162.299

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: no related molecules available.