MMsINC Database Search


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MMsINC code: MMs00640878

Type: Neutral
Formula: C₂₅H₂₃N₅O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C25H23N5O2/c1-32-19-7-4-6-18(16-19)23-17-21(20-8-2-3-9-22(20)28-23)24(31)29-12-14-30(15-13-29)25-26-10-5-11-27-25/h2-11,16-17H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.546 kcal/mol

Physical Properties
Molecular Weight: 425.492 g/mol	logS: -5.83431	SlogP: 3.6628	Reactive groups: 0

Topological Properties
Globularity: 0.0957867	Sterimol/B1: 3.17548	Sterimol/B2: 3.18878	Sterimol/B3: 5.35082
Sterimol/B4: 9.64854	Sterimol/L: 19.324

Surface and Volume Properties
Accessible surface: 707.717	Positive charged surface: 495.577	Negative charged surface: 201.903	Volume: 406
Hydrophobic surface: 620.437	Hydrophilic surface: 87.28

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: no related molecules available.