MMsINC Database Search


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MMsINC code: MMs00402243

Type: Neutral
Formula: C₂₂H₃₂N₆O

SMILES:

O=C(NC1CCCCC1)Cn1nc(nn1)-c1ccc(cc1)CN1CCC(CC1)C

InChI:

InChI=1/C22H32N6O/c1-17-11-13-27(14-12-17)15-18-7-9-19(10-8-18)22-24-26-28(25-22)16-21(29)23-20-5-3-2-4-6-20/h7-10,17,20H,2-6,11-16H2,1H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8936 kcal/mol

Physical Properties
Molecular Weight: 396.539 g/mol	logS: -4.69966	SlogP: 3.5537	Reactive groups: 0

Topological Properties
Globularity: 0.0433196	Sterimol/B1: 2.55935	Sterimol/B2: 4.12109	Sterimol/B3: 5.25945
Sterimol/B4: 6.42389	Sterimol/L: 23.0225

Surface and Volume Properties
Accessible surface: 726.277	Positive charged surface: 534.42	Negative charged surface: 191.857	Volume: 400.25
Hydrophobic surface: 595.71	Hydrophilic surface: 130.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00402244
ASINEX-ZINC04907629