MMsINC Database Search


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MMsINC code: MMs02748312

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c2c(c(ccc2C)C)c(N)c2CCN(c12)Cc1ccccc1

InChI:

InChI=1/C20H21N3/c1-13-8-9-14(2)19-17(13)18(21)16-10-11-23(20(16)22-19)12-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.254 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -4.51913	SlogP: 4.26291	Reactive groups: 0

Topological Properties
Globularity: 0.0810639	Sterimol/B1: 2.84453	Sterimol/B2: 3.9375	Sterimol/B3: 5.28441
Sterimol/B4: 5.82881	Sterimol/L: 13.9434

Surface and Volume Properties
Accessible surface: 522.815	Positive charged surface: 354.816	Negative charged surface: 162.309	Volume: 311
Hydrophobic surface: 454.673	Hydrophilic surface: 68.142

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