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MMsINC code: MMs01664962

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O(C(C(=O)N1CCN(CC1)Cc1ccccc1)C)c1nc(nc(c1)C)C(C)C

InChI:

InChI=1/C22H30N4O2/c1-16(2)21-23-17(3)14-20(24-21)28-18(4)22(27)26-12-10-25(11-13-26)15-19-8-6-5-7-9-19/h5-9,14,16,18H,10-13,15H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4528 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.56702	SlogP: 3.28652	Reactive groups: 0

Topological Properties
Globularity: 0.0791867	Sterimol/B1: 2.88677	Sterimol/B2: 4.73797	Sterimol/B3: 5.22748
Sterimol/B4: 6.36959	Sterimol/L: 18.6387

Surface and Volume Properties
Accessible surface: 691.856	Positive charged surface: 472.671	Negative charged surface: 219.185	Volume: 392
Hydrophobic surface: 573.775	Hydrophilic surface: 118.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01664963
ENAMINE-ZINC06508438