MMsINC Database Search


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MMsINC code: MMs02964284

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

Oc1ccccc1C(NN1CCN(CC1)c1ccccc1)=C

InChI:

InChI=1/C18H21N3O/c1-15(17-9-5-6-10-18(17)22)19-21-13-11-20(12-14-21)16-7-3-2-4-8-16/h2-10,19,22H,1,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.538 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.7871	SlogP: 2.6897	Reactive groups: 1

Topological Properties
Globularity: 0.0393437	Sterimol/B1: 2.14928	Sterimol/B2: 2.87407	Sterimol/B3: 4.83932
Sterimol/B4: 5.23499	Sterimol/L: 18.3394

Surface and Volume Properties
Accessible surface: 555.803	Positive charged surface: 364.372	Negative charged surface: 191.431	Volume: 303.5
Hydrophobic surface: 469.066	Hydrophilic surface: 86.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.