MMsINC Database Search


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MMsINC code: MMs03044443

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1ccccc1-c1nn(c2NCCCCc12)-c1cccc(C)c1C

InChI:

InChI=1/C20H22N4/c1-14-8-7-11-18(15(14)2)24-20-16(9-3-5-13-22-20)19(23-24)17-10-4-6-12-21-17/h4,6-8,10-12,22H,3,5,9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.993 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -3.97415	SlogP: 4.29931	Reactive groups: 0

Topological Properties
Globularity: 0.0883955	Sterimol/B1: 2.77382	Sterimol/B2: 4.33327	Sterimol/B3: 4.34444
Sterimol/B4: 8.1713	Sterimol/L: 14.843

Surface and Volume Properties
Accessible surface: 568.929	Positive charged surface: 384.123	Negative charged surface: 184.806	Volume: 325.25
Hydrophobic surface: 525.633	Hydrophilic surface: 43.296

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.