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MMsINC code: MMs02730667

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)N1CCN(CC1)CC)c1nccnc1

InChI:

InChI=1/C21H27N5O2/c1-2-24-12-14-25(15-13-24)20(27)8-11-26(17-18-6-4-3-5-7-18)21(28)19-16-22-9-10-23-19/h3-7,9-10,16H,2,8,11-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.56 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -1.152	SlogP: 1.9396	Reactive groups: 0

Topological Properties
Globularity: 0.0836042	Sterimol/B1: 2.51115	Sterimol/B2: 4.41338	Sterimol/B3: 5.16402
Sterimol/B4: 6.75851	Sterimol/L: 18.4686

Surface and Volume Properties
Accessible surface: 652.682	Positive charged surface: 492.165	Negative charged surface: 160.516	Volume: 380.5
Hydrophobic surface: 548.646	Hydrophilic surface: 104.036

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02730668
PUBCHEM-ZINC00700103