MMsINC Database Search


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MMsINC code: MMs01626804

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

Oc1ccc2c(cccc2)c1CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H21N3O/c24-19-9-8-16-5-1-2-6-17(16)18(19)15-22-11-13-23(14-12-22)20-7-3-4-10-21-20/h1-10,24H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.651 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.69597	SlogP: 3.529	Reactive groups: 0

Topological Properties
Globularity: 0.123573	Sterimol/B1: 2.55062	Sterimol/B2: 2.92292	Sterimol/B3: 5.43182
Sterimol/B4: 7.09792	Sterimol/L: 15.897

Surface and Volume Properties
Accessible surface: 571.891	Positive charged surface: 387.889	Negative charged surface: 173.776	Volume: 322.25
Hydrophobic surface: 510.311	Hydrophilic surface: 61.58

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

MMs01626805
ENAMINE-ZINC05603427