MMsINC Database Search


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MMsINC code: MMs00609158

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ccc(cc2)C)c2cccnc2)c1C

InChI:

InChI=1/C22H21N3/c1-15-9-11-18(12-10-15)25-22(17-6-5-13-23-14-17)21-16(2)24-20-8-4-3-7-19(20)21/h3-14,22,24-25H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2727 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -4.53621	SlogP: 5.47674	Reactive groups: 0

Topological Properties
Globularity: 0.242695	Sterimol/B1: 3.51724	Sterimol/B2: 4.60993	Sterimol/B3: 5.82113
Sterimol/B4: 7.09913	Sterimol/L: 15.3541

Surface and Volume Properties
Accessible surface: 586.666	Positive charged surface: 355.082	Negative charged surface: 227.979	Volume: 339.25
Hydrophobic surface: 538.67	Hydrophilic surface: 47.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.