MMsINC Database Search


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MMsINC code: MMs01170302

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NCCCCCC)c1n(nc(c1)-c1n(ccc1)C)-c1ccccc1

InChI:

InChI=1/C21H26N4O/c1-3-4-5-9-14-22-21(26)20-16-18(19-13-10-15-24(19)2)23-25(20)17-11-7-6-8-12-17/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.649 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.61369	SlogP: 4.5471	Reactive groups: 0

Topological Properties
Globularity: 0.0225155	Sterimol/B1: 2.8765	Sterimol/B2: 3.08787	Sterimol/B3: 6.17528
Sterimol/B4: 8.7026	Sterimol/L: 18.6492

Surface and Volume Properties
Accessible surface: 680.068	Positive charged surface: 453.169	Negative charged surface: 226.899	Volume: 365.625
Hydrophobic surface: 586.377	Hydrophilic surface: 93.691

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.