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MMsINC code: MMs01194467

Type: Neutral
Formula: C₁₈H₂₆N₄O₂

SMILES:

O(CCN(Cc1nccn1Cc1ccccc1C)C(=O)NCC)C

InChI:

InChI=1/C18H26N4O2/c1-4-19-18(23)22(11-12-24-3)14-17-20-9-10-21(17)13-16-8-6-5-7-15(16)2/h5-10H,4,11-14H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3174 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -2.30796	SlogP: 2.95052	Reactive groups: 0

Topological Properties
Globularity: 0.0925763	Sterimol/B1: 3.35996	Sterimol/B2: 4.01268	Sterimol/B3: 5.08177
Sterimol/B4: 6.9622	Sterimol/L: 16.5017

Surface and Volume Properties
Accessible surface: 601.925	Positive charged surface: 447.734	Negative charged surface: 154.19	Volume: 340.5
Hydrophobic surface: 511.384	Hydrophilic surface: 90.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.