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MMsINC code: MMs01167433

Type: Neutral
Formula: C₂₁H₂₉N₅O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NCCN(C)C)c1ncc(nc1)C

InChI:

InChI=1/C21H29N5O2/c1-17-15-24-19(16-23-17)21(28)26(12-9-18-7-5-4-6-8-18)13-10-20(27)22-11-14-25(2)3/h4-8,15-16H,9-14H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.908 kcal/mol

Physical Properties
Molecular Weight: 383.496 g/mol	logS: -1.1568	SlogP: 1.53779	Reactive groups: 0

Topological Properties
Globularity: 0.039272	Sterimol/B1: 2.27411	Sterimol/B2: 2.78837	Sterimol/B3: 3.59515
Sterimol/B4: 11.4331	Sterimol/L: 19.1255

Surface and Volume Properties
Accessible surface: 714.651	Positive charged surface: 535.855	Negative charged surface: 178.796	Volume: 390.625
Hydrophobic surface: 625.964	Hydrophilic surface: 88.687

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

MMs01167434
COMGENEX-ZINC04911654