MMsINC Database Search


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MMsINC code: MMs03463365

Type: Neutral
Formula: C₂₁H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C21H25N5O/c1-15(2)24-18-7-4-9-23-20(18)25-11-13-26(14-12-25)21(27)17-6-3-5-16-8-10-22-19(16)17/h3-10,15,22,24H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.292 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -3.08951	SlogP: 3.3456	Reactive groups: 0

Topological Properties
Globularity: 0.0920735	Sterimol/B1: 2.07937	Sterimol/B2: 3.18227	Sterimol/B3: 5.0282
Sterimol/B4: 8.28289	Sterimol/L: 17.4625

Surface and Volume Properties
Accessible surface: 642.862	Positive charged surface: 445.241	Negative charged surface: 192.244	Volume: 361.625
Hydrophobic surface: 512.944	Hydrophilic surface: 129.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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.