MMsINC Database Search


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MMsINC code: MMs01183765

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N(CC1CCCCC1)Cc1nccn1C)c1c2ncccc2ccc1

InChI:

InChI=1/C22H26N4O/c1-25-14-13-23-20(25)16-26(15-17-7-3-2-4-8-17)22(27)19-11-5-9-18-10-6-12-24-21(18)19/h5-6,9-14,17H,2-4,7-8,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6422 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.28588	SlogP: 4.8166	Reactive groups: 0

Topological Properties
Globularity: 0.152099	Sterimol/B1: 2.23237	Sterimol/B2: 3.02733	Sterimol/B3: 6.45946
Sterimol/B4: 6.94686	Sterimol/L: 15.4246

Surface and Volume Properties
Accessible surface: 589.876	Positive charged surface: 439.235	Negative charged surface: 145.499	Volume: 365.375
Hydrophobic surface: 534.94	Hydrophilic surface: 54.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.