MMsINC Database Search


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MMsINC code: MMs03781055

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+](CCNc1cc(nc2c1cccc2)-c1ccc(cc1)C)(C)C

InChI:

InChI=1/C20H23N3/c1-15-8-10-16(11-9-15)19-14-20(21-12-13-23(2)3)17-6-4-5-7-18(17)22-19/h4-11,14H,12-13H2,1-3H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0459 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.51248	SlogP: 2.76662	Reactive groups: 0

Topological Properties
Globularity: 0.0337471	Sterimol/B1: 2.50806	Sterimol/B2: 2.97733	Sterimol/B3: 3.26583
Sterimol/B4: 11.0429	Sterimol/L: 16.1671

Surface and Volume Properties
Accessible surface: 620.508	Positive charged surface: 435.15	Negative charged surface: 174.519	Volume: 331.375
Hydrophobic surface: 534.522	Hydrophilic surface: 85.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03781054
PUBCHEM-ZINC06522786