MMsINC Database Search


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MMsINC code: MMs02316802

Type: Neutral
Formula: C₁₉H₂₉N₅

SMILES:

n1c2c(cccc2NCCCN2CCN(CC2)CCCN)ccc1

InChI:

InChI=1/C19H29N5/c20-8-3-11-23-13-15-24(16-14-23)12-4-10-21-18-7-1-5-17-6-2-9-22-19(17)18/h1-2,5-7,9,21H,3-4,8,10-16,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1569 kcal/mol

Physical Properties
Molecular Weight: 327.476 g/mol	logS: -1.8094	SlogP: 2.0032	Reactive groups: 0

Topological Properties
Globularity: 0.0265548	Sterimol/B1: 2.46375	Sterimol/B2: 2.76344	Sterimol/B3: 4.45871
Sterimol/B4: 7.05811	Sterimol/L: 20.6305

Surface and Volume Properties
Accessible surface: 649.965	Positive charged surface: 524.688	Negative charged surface: 119.741	Volume: 346.75
Hydrophobic surface: 548.23	Hydrophilic surface: 101.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02316803
NCID-ZINC01683232