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MMsINC code: MMs02255745

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

Oc1ccccc1\C=N\CCNCC\N=C\c1ccccc1O

InChI:

InChI=1/C18H21N3O2/c22-17-7-3-1-5-15(17)13-20-11-9-19-10-12-21-14-16-6-2-4-8-18(16)23/h1-8,13-14,19,22-23H,9-12H2/b20-13+,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7142 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.42402	SlogP: 2.2254	Reactive groups: 0

Topological Properties
Globularity: 0.0440753	Sterimol/B1: 2.75153	Sterimol/B2: 3.03887	Sterimol/B3: 4.72669
Sterimol/B4: 4.88042	Sterimol/L: 20.7776

Surface and Volume Properties
Accessible surface: 641.386	Positive charged surface: 454.679	Negative charged surface: 186.707	Volume: 319.5
Hydrophobic surface: 514.863	Hydrophilic surface: 126.523

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02255746
NCID-ZINC01602996