MMsINC Database Search


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MMsINC code: MMs03475756

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O(CC)c1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)C(C)C

InChI:

InChI=1/C22H27N3O/c1-5-26-20-12-10-19(11-13-20)21-15-24-22(25(21)4)23-14-17-6-8-18(9-7-17)16(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.496 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -6.32634	SlogP: 5.8469	Reactive groups: 0

Topological Properties
Globularity: 0.0223522	Sterimol/B1: 3.13047	Sterimol/B2: 3.34827	Sterimol/B3: 4.11716
Sterimol/B4: 5.38536	Sterimol/L: 23.1785

Surface and Volume Properties
Accessible surface: 683.693	Positive charged surface: 484.999	Negative charged surface: 198.694	Volume: 373.25
Hydrophobic surface: 571.279	Hydrophilic surface: 112.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.