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MMsINC code: MMs01779804

Type: Neutral
Formula: C₂₁H₃₂N₄O₃

SMILES:

O(C)c1cc2c(n(cc2CCNC(=O)C)CCOCN2CCN(CC2)C)cc1

InChI:

InChI=1/C21H32N4O3/c1-17(26)22-7-6-18-15-25(21-5-4-19(27-3)14-20(18)21)12-13-28-16-24-10-8-23(2)9-11-24/h4-5,14-15H,6-13,16H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8303 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -1.62689	SlogP: 1.81637	Reactive groups: 0

Topological Properties
Globularity: 0.0598217	Sterimol/B1: 2.43855	Sterimol/B2: 3.86253	Sterimol/B3: 4.00692
Sterimol/B4: 11.894	Sterimol/L: 18.7266

Surface and Volume Properties
Accessible surface: 732.808	Positive charged surface: 598.12	Negative charged surface: 130.415	Volume: 396.25
Hydrophobic surface: 635.986	Hydrophilic surface: 96.822

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

MMs01779805
IBS-ZINC01886204