MMsINC Database Search


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MMsINC code: MMs01030214

Type: Neutral
Formula: C₂₆H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C26H27N5O/c1-20-9-8-12-24(21(20)2)28-15-17-30(18-16-28)26(32)23-19-27-31(22-10-4-3-5-11-22)25(23)29-13-6-7-14-29/h3-14,19H,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.599 kcal/mol

Physical Properties
Molecular Weight: 425.536 g/mol	logS: -4.55626	SlogP: 4.24224	Reactive groups: 0

Topological Properties
Globularity: 0.0862668	Sterimol/B1: 3.33271	Sterimol/B2: 3.93187	Sterimol/B3: 5.39229
Sterimol/B4: 6.40967	Sterimol/L: 19.9123

Surface and Volume Properties
Accessible surface: 697.011	Positive charged surface: 430.245	Negative charged surface: 266.766	Volume: 427.625
Hydrophobic surface: 625.529	Hydrophilic surface: 71.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.